First-principles investigation on environmental embrittlement of TiAl

IMR OpenIR

	First-principles investigation on environmental embrittlement of TiAl
	Y. Liu; K. Y. Chen; J. H. Zhang; G. Lu; Z. Q. Hu
	1998
发表期刊	Journal of Materials Research
ISSN	0884-2914
卷号	13 期号:2 页码:290-301
摘要	To investigate the hydrogen embrittlement and Mn ductilization effects in TiAl, the electronic structures of pure, H-doped, rein-doped, and Mn, H-codoped TiAl have been studied by the first-principles discrete variational X-alpha calculations. Local environmental total bond order (LTBO), which is developed for the description of the cohesive properties in a local atom environment involving impurities, should be regarded as a new microscopic criterion for embrittlement. The larger LTBO presents the stronger cohesion and the better ductility of the system. Our results show that H obviously decreases LTBO while Mn increases it, which suggests H as an embrittler while Mn as a ductilizer. It is of key importance to understand hydrogen embrittlement in which hydrogen causes the weakening of its surrounding metal-metal bonds.
部门归属	acad sinica, state key lab rapidly solidified nonequilibrium a, inst met res, shenyang 110015, peoples r china.;liu, y (reprint author), acad sinica, state key lab rapidly solidified nonequilibrium a, inst met res, shenyang 110015, peoples r china
关键词	Grain-boundary Embrittlement Hydrogen-assisted Cracking Base Alloys Electronic-structure Compound Model 1st-principles Dissociation Temperature Deformation
URL	查看原文
WOS记录号	WOS:000073190000009
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/37720
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Liu,K. Y. Chen,J. H. Zhang,et al. First-principles investigation on environmental embrittlement of TiAl[J]. Journal of Materials Research,1998,13(2):290-301.
APA	Y. Liu,K. Y. Chen,J. H. Zhang,G. Lu,&Z. Q. Hu.(1998).First-principles investigation on environmental embrittlement of TiAl.Journal of Materials Research,13(2),290-301.
MLA	Y. Liu,et al."First-principles investigation on environmental embrittlement of TiAl".Journal of Materials Research 13.2(1998):290-301.